ergo
|
Configuration Interaction (CI) code. More...
Go to the source code of this file.
Classes | |
struct | CI::Options |
Namespaces | |
CI | |
Functions | |
int | do_CI (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const CI::Options &options, const Molecule &molecule, const ergo_real *S, const ergo_real *h_AO, const ergo_real *F_a, const ergo_real *F_b, int n_el_a, int n_el_b, ergo_real nuclearEnergy, ergo_real HF_energy) |
Configuration Interaction (CI) code.
int do_CI | ( | const BasisInfoStruct & | basisInfo, |
const IntegralInfo & | integralInfo, | ||
const CI::Options & | options, | ||
const Molecule & | molecule, | ||
const ergo_real * | S, | ||
const ergo_real * | h_AO, | ||
const ergo_real * | F_a, | ||
const ergo_real * | F_b, | ||
int | n_el_a, | ||
int | n_el_b, | ||
ergo_real | nuclearEnergy, | ||
ergo_real | HF_energy | ||
) |
References SO_struct::coeffs, SlaterDet_struct::count, do_2e_integral(), simple_lanczos::do_lanczos_method(), do_output(), CI::Options::energy_diff_limit, MatVecMul::g_SO, get_dipole_moment_fullmat(), get_F_orbs(), get_FCI_Slater_dets_alpha_beta(), get_Lowdin_orbitals(), get_relevant_SlaterDet_pairs_recursive_do_mult_or_dmat(), get_SlaterDet_energy(), MatVecMul::groupList, MatVecMul::h_SO, LOG_AREA_CI, LOG_CAT_ERROR, LOG_CAT_INFO, MAX_AOS, MAX_ELECTRONS, CI::Options::max_no_of_iterations, MatVecMul::nEl, BasisInfoStruct::noOfBasisFuncs, normalize_vector(), MatVecMul::nSlaterDets, MatVecMul::nSOs, output_current_memory_usage(), rand_m1_to_1(), MatVecMul::shift, CI::Options::shift, MatVecMul::SlaterDetList, SlaterDet_struct::SO_list, SO_struct::spin, SPIN_A, SPIN_B, SlaterDet_struct::startIndex, CI::Options::use_energy_diff_limit, CI::Options::use_lowdin_orbitals, CI::Options::use_random_orbitals, CI::Options::use_random_starting_guess, four_idx_AO_struct::x, two_idx_SO_struct::x, and four_idx_SO_struct::x.
Referenced by es_run().